ChemSpider 2D Image | N-(5,5-Dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-thienylsulfonyl)prolinamide | C18H21N3O4S3

N-(5,5-Dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-thienylsulfonyl)prolinamide

  • Molecular FormulaC18H21N3O4S3
  • Average mass439.572 Da
  • Monoisotopic mass439.069427 Da
  • ChemSpider ID18446506

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Pyrrolidinecarboxamide, N-(4,5,6,7-tetrahydro-5,5-dimethyl-7-oxo-2-benzothiazolyl)-1-(2-thienylsulfonyl)- [ACD/Index Name]
N-(5,5-Dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-thienylsulfonyl)prolinamid [German] [ACD/IUPAC Name]
N-(5,5-Dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-thienylsulfonyl)prolinamide [ACD/IUPAC Name]
N-(5,5-Diméthyl-7-oxo-4,5,6,7-tétrahydro-1,3-benzothiazol-2-yl)-1-(2-thiénylsulfonyl)prolinamide [French] [ACD/IUPAC Name]
1098638-39-1 [RN]
N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(thiophene-2-sulfonyl)pyrrolidine-2-carboxamide
N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)-1-(thiophen-2-ylsulfonyl)pyrrolidine-2-carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.648
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.22
ACD/KOC (pH 5.5): 1005.17
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 62.13
ACD/KOC (pH 7.4): 566.56
Polar Surface Area: 161 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 299.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-015  (Modified Grain method)
    Subcooled liquid VP: 6.22E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.478
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.96 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -16.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6260
   Biowin2 (Non-Linear Model)     :   0.1052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8641  (months      )
   Biowin4 (Primary Survey Model) :   3.1748  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2224
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4657
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.29E-010 Pa (6.22E-012 mm Hg)
  Log Koa (Koawin est  ): 19.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E+003 
       Octanol/air (Koa) model:  4.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0441 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4391
      Log Koc:  3.643 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.892 (BCF = 7.803)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.79E+014  hours   (2.413E+013 days)
    Half-Life from Model Lake : 6.317E+015  hours   (2.632E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.99e-006       9.49         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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